On the structure of liquid benzene

Abstract

Monte Carlo calculations of the structure of liquid benzene are reported. The benzene pair potential is represented as a sum of Lennard-Jones (12, 6) interactions acting between six sites on each molecule, giving a total of 36 terms. Results are given for the centre-of-mass radial distribution function, for CH group/CH group distributions and for the centre-of-mass/CH group distribution function. Angular correlation functions are examined in terms of the axial symmetry vector of the benzene ring. It is shown that the liquid-state structure resembles that of the crystalline solid, and in particular that the nearest-neighbour distribution can be interpreted using this similarity.